(11S)-15-methyl-14-prop-2-enyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione

C22H16N2O4S — CID 7313706

IUPAC(11S)-15-methyl-14-prop-2-enyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione
SMILESC=CCn1c(C)nc2c(c1=O)[C@H](c1cccs1)c1c(c3ccccc3oc1=O)O2
InChIInChI=1S/C22H16N2O4S/c1-3-10-24-12(2)23-20-18(21(24)25)16(15-9-6-11-29-15)17-19(28-20)13-7-4-5-8-14(13)27-22(17)26/h3-9,11,16H,1,10H2,2H3/t16-/m1/s1
InChIKeyUIDWESFQIVGLPG-MRXNPFEDSA-N
MW404.45 g/mol
LogP4.19
Rot. Bonds3

About (11S)-15-methyl-14-prop-2-enyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione

(11S)-15-methyl-14-prop-2-enyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione (PubChem CID 7313706) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is (11S)-15-methyl-14-prop-2-enyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione.

Molecular Properties

Compound Name(11S)-15-methyl-14-prop-2-enyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione
PubChem CID7313706
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC Name(11S)-15-methyl-14-prop-2-enyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione
SMILESC=CCn1c(C)nc2c(c1=O)[C@H](c1cccs1)c1c(c3ccccc3oc1=O)O2
InChIInChI=1S/C22H16N2O4S/c1-3-10-24-12(2)23-20-18(21(24)25)16(15-9-6-11-29-15)17-19(28-20)13-7-4-5-8-14(13)27-22(17)26/h3-9,11,16H,1,10H2,2H3/t16-/m1/s1
InChIKeyUIDWESFQIVGLPG-MRXNPFEDSA-N
XLogP4.19
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11S)-15-methyl-14-prop-2-enyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione?
The IUPAC name of (11S)-15-methyl-14-prop-2-enyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione (CID 7313706) is (11S)-15-methyl-14-prop-2-enyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione.
What is the SMILES notation for (11S)-15-methyl-14-prop-2-enyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione?
The canonical SMILES for (11S)-15-methyl-14-prop-2-enyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione is C=CCn1c(C)nc2c(c1=O)[C@H](c1cccs1)c1c(c3ccccc3oc1=O)O2.
What is the InChIKey of (11S)-15-methyl-14-prop-2-enyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione?
The InChIKey is UIDWESFQIVGLPG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H16N2O4S/c1-3-10-24-12(2)23-20-18(21(24)25)16(15-9-6-11-29-15)17-19(28-20)13-7-4-5-8-14(13)27-22(17)26/h3-9,11,16H,1,10H2,2H3/t16-/m1/s1.
What are the key properties of (11S)-15-methyl-14-prop-2-enyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione?
(11S)-15-methyl-14-prop-2-enyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione has a molecular weight of 404.45 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-15-methyl-14-prop-2-enyl-11-thiophen-2-yl-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaene-9,13-dione is sourced from PubChem (CID 7313706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).